N-(1-{1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase编号: 854070
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(n(ncc1)C1CCN(Cc2[nH]c3c(c2C)cccc3)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C22H27N5O/c1-15-18-4-2-3-5-19(18)24-20(15)14-26-12-9-17(10-13-26)27-21(8-11-23-27)25-22(28)16-6-7-16/h2-5,8,11,16-17,24H,6-7,9-10,12-14H2,1H3,(H,25,28)
• InChIKey: GMMZBXFKXKCYJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide
• IUPAC传统名: N-(2-{1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)cyclopropanecarboxamide
• 别名: N-(1-{1-[(3-methyl-1H-indol-2-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441215
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.13438158
• LogD (pH = 7.4): 1.6049486
• Log P: 2.7913673
• 摩尔折射率: 122.5458 cm^3
• 极化性: 43.308563 Å^3
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.32
• LOG S: -5.62
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 5